1-azabicyclo[2.2.2]octan-3-ol

• ChemBase ID: 137274
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C1[C@H]2C(CN(C1)CC2)O
• Canonical SMILES: OC1CN2CC[C@H]1CC2
• InChI: InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2
• InChIKey: IVLICPVPXWEGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-ol
• IUPAC Traditional name: 1-azabicyclo 2.2.2 octan-3-ol
• Synonyms: 1-Azabicyclo[2.2.2]octan-3-ol; 3-Hydroxyquinuclidine; 3-Quinuclidinol; 1-氮杂双环[2.2.2]辛烷-3-醇; 3-羟基奎宁环; 奎宁环-3-醇

Database IDs

• CAS Number: 1619-34-7
• EC Number: 216-578-4
• MDL Number: MFCD00151326
• Beilstein Number: 80122
• PubChem SID: 162231538; 24855306
• PubChem CID: 15381

CALCULATED PROPERTIES

• Acid pKa: 14.57555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.391622
• LogD (pH = 7.4): -1.8484352
• Log P: -0.14292806
• Molar Refractivity: 36.2316 cm^3
• Polarizability: 14.310322 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-223 °C; 220-223 °C(lit.)

Safety Information

• RTECS: VD6191700
• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2

Product Information

• Purity: ≥98.0% (NT); 97%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H13NO

DETAILS

Sigma Aldrich - 253340

Packaging
5, 25 g in glass bottle
Application
Synthon for the preparation of cholinergic receptor ligands1,2 and anesthetics.3 Catalyst for condensation of methyl vinyl ketone with aldehydes.4